CNS Multiparameter Optimization Approach: Is it in Accordance with Occam’s Razor Principle?

A detailed analysis of the possibility of using the Multiparameter Optimization approach (MPO) for CNS/non‐CNS classification of drugs was carried out. This work has shown that MPO descriptors are able to describe only part of chemical transport in the CNS connected with transmembrane diffusion. Hence the “intuitive” CNS MPO approach with arbitrary selection of descriptors and calculations of score functions, search of thresholds of classification, and absence of any chemometric procedures, leads to rather modest accuracy of CNS/non‐CNS classification models.